machine-learning-potential
There are 8 repositories under machine-learning-potential topic.
brucefan1983/GPUMD
Graphics Processing Units Molecular Dynamics
dralgroup/mlatom
AI-enhanced computational chemistry
hsulab/accelerate-metadynamics
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
wiederm/endstate_correction
Endstate corrections from MM to QML potential
chazeon/dpgen-snakemake
A lightweight Snakemake-based workflow that implements the DP-GEN scheme.
nikitafedik/ml_tps_si
Collection of tools/codes/data used in the article 10.26434/chemrxiv-2024-8w526
AyeshaUlde/CH5650-Term-Project
Code for term project of Molecular Data Science & Informatics (CH5650) course taken at IIT Madras during Jan-May 2022
fernandezfran/MLPotentials
Machine learning interatomic potentials and their application to lithium batteries (seminar talk in Spanish).